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Complex ion formation in liquid Ag-Se alloys

F. Kirchhoff·J. M. Holender·M. J. Gillan
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Abstract

Ab initio molecular dynamics simulations are used to investigate the structure and electronic properties of the liquid Ag-Se system at three compositions. The realism of the simulations is demonstrated by comparison with diffraction data for the stoichiometric case Ag$_2$Se. As the Se content is increased beyond the stoichiometric value, short-lived Se$_n$ complexes are formed. The concentration of complexes and the associated changes of electronic structure can be explained using a simple ionic model.

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F. Kirchhoff, J. M. Holender, M. J. Gillan. 1995-06-14. Complex ion formation in liquid Ag-Se alloys. https://doi.org/10.1209/epl%2Fi1996-00386-y

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